ethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate

C12H13BrN2O2 — CID 170073366

IUPACethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CBr)n(C)c2cnccc12
InChIInChI=1S/C12H13BrN2O2/c1-3-17-12(16)11-8-4-5-14-7-10(8)15(2)9(11)6-13/h4-5,7H,3,6H2,1-2H3
InChIKeyXJFWLDRFTBPDSS-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.64
Rot. Bonds3

About ethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate

ethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 170073366) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate
PubChem CID170073366
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Nameethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CBr)n(C)c2cnccc12
InChIInChI=1S/C12H13BrN2O2/c1-3-17-12(16)11-8-4-5-14-7-10(8)15(2)9(11)6-13/h4-5,7H,3,6H2,1-2H3
InChIKeyXJFWLDRFTBPDSS-UHFFFAOYSA-N
XLogP2.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate (CID 170073366) is ethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(CBr)n(C)c2cnccc12.
What is the InChIKey of ethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is XJFWLDRFTBPDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-3-17-12(16)11-8-4-5-14-7-10(8)15(2)9(11)6-13/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate?
ethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 297.15 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 170073366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).